This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. This project aims to understand the underlying mechanism of binding affinity between peptides and structural defects on solid surfaces. Using a novel multiscale molecular dynamics to be developed, atomically-resolved binding dynamics will be simulated and analyzed for the binding specificity of two peptide sequences to step edges/surface dislocations on metallic and semiconducting surfaces. Electrostatic interaction and local chemical reactivity will be investigated to unravel physical and/or chemical origins of the biomolecular affinity for highly defective surfaces driven by the involved amino acids. This research is expected to have an impact for the development of bio-nanotechnology such as biomolecular template in defect-controlled epitaxial growth and non-destructive monitoring of surfaces defects where defect density influences functionality.